Structure files for Calcium complexation in aqueous solution: an X-ray and ab initio approach

This dataset comprises structural files (.xyz) for structures obtained via density functional theory and ai initio molecular dynamics for the manuscript "Calcium complexation in aqueous solution: an X-ray and ab initio approach." The calibrated, non-normalized mu(E) files for solvated calcium and ca complexed by EDTA measured via Ca K-edge X-ray absorption spectroscopy are also provided. The manuscript provides all details on X-ray absorption acquisition and model paramaters and should be referred to for reference.